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**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS

Siddheshwar Chopra
sidhusai@gmail.com


Dear Users,
I am getting an error while initiating PCM calculations ..The solvent used is C2H5OH.

**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS


MORE INFORMATION::

** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT=C2H5OH   **
OPTICAL AND PHYSICAL CONSTANTS:
EPS= 24.550; EPSINF=  1.847; RSOLV=  2.180 A; VMOL=  58.700 ML/MOL;
TCE= .11030E-02 1/K; STEN= 21.890 DYN/CM;  DSTEN=  1.1460; CMF=  1.5430


    -------------------------------------
    INPUT FOR D-PCM SOLVATION CALCULATION
    -------------------------------------
    ICOMP =       2     IFIELD=       0     ICAV  =       0
    IDISP =       0     IREP  =       0     IDP   =       0

    SOLVNT=C2H5OH       EPS   = 24.5500     EPSINF=  1.8470
    VMOL  = 58.7000     TCE   =  0.00110300 STEN  = 21.8900
    DSTEN =  1.1460     CMF   =  1.5430     RSOLV =  2.1800

    ICENT =       0     NESFP =      47
    OMEGA = 40.0000     RET   =100.0000     FRO   =  0.7000

    XCPCM =  0.0000     TABS  =298.0000     IPRINT=       0




Please help me solve this issue.


Kind Regards,


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